Atom-type description language: a universal language to recognize atom types implemented in the VEGA program

被引:70
作者
Pedretti, A [1 ]
Villa, L [1 ]
Vistoli, G [1 ]
机构
[1] Univ Milan, Ist Chim Farmaceut & Tossicol, I-20131 Milan, Italy
关键词
force fields; atom type assignment; atomic parametrization;
D O I
10.1007/s00214-002-0402-6
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The atom-type description language (ATDL) is a universal language used to describe and recognize the atom types from chemical connectivity. In this paper the ATDL approach specifications are reported with several examples. To date, this language is implemented in VEGA (http://www.ddl.unimi.it), a multipurpose program able to convert and manage several molecular file formats. This software uses the ATDL to assign the correct atom types in order to help several functions (file format conversion, molecular properties calculation, surface mapping and interaction energy analysis).
引用
收藏
页码:229 / 232
页数:4
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